| SpectraBase Compound ID | 40dbLBeF4cA |
|---|---|
| InChI | InChI=1S/C28H42O2/c1-4-5-6-7-8-9-10-11-20-18-21-19-22(30-3)12-13-23(21)24-16-17-28(2)25(27(20)24)14-15-26(28)29/h4,12-13,19-20,24-27,29H,1,5-11,14-18H2,2-3H3/t20-,24-,25+,26+,27-,28+/m1/s1 |
| InChIKey | YCPBALQAZYPUIC-VLHBZWHISA-N |
| Mol Weight | 410.6 g/mol |
| Molecular Formula | C28H42O2 |
| Exact Mass | 410.318481 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9455drDVlBg |
|---|---|
| Name | Fulvestrant-A (-C5H7F5SO) me |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 410.318480590 u |
| Formula | C28H42O2 |
| InChI | InChI=1S/C28H42O2/c1-4-5-6-7-8-9-10-11-20-18-21-19-22(30-3)12-13-23(21)24-16-17-28(2)25(27(20)24)14-15-26(28)29/h4,12-13,19-20,24-27,29H,1,5-11,14-18H2,2-3H3/t20-,24-,25+,26+,27-,28+/m1/s1 |
| InChIKey | YCPBALQAZYPUIC-VLHBZWHISA-N |
| Molecular Weight | 410.642 g/mol |
| SMILES | [C@@]12([C@]3([C@@]([C@](CC3)(O)[H])(CC[C@@]1(C=1C(C[C@]2(CCCCCCCC=C)[H])=CC(=CC1)OC)[H])C)[H])[H] |